CID 666049

C25H22N4O3S2 — CID 666049

IUPAC—
SMILESCN1C(=O)C2(c3ccccc31)N(C)CC(c1ccccn1)C21SC(=S)N(Cc2ccco2)C1=O
InChIInChI=1S/C25H22N4O3S2/c1-27-15-18(19-10-5-6-12-26-19)25(22(31)29(23(33)34-25)14-16-8-7-13-32-16)24(27)17-9-3-4-11-20(17)28(2)21(24)30/h3-13,18H,14-15H2,1-2H3
InChIKeyBTTANWUSMTYSJK-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.37
Rot. Bonds3

About CID 666049

CID 666049 (PubChem CID 666049) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol.

Molecular Properties

Compound NameCID 666049
PubChem CID666049
Molecular FormulaC25H22N4O3S2
Molecular Weight490.61 g/mol
Exact Mass490.11
IUPAC Name—
SMILESCN1C(=O)C2(c3ccccc31)N(C)CC(c1ccccn1)C21SC(=S)N(Cc2ccco2)C1=O
InChIInChI=1S/C25H22N4O3S2/c1-27-15-18(19-10-5-6-12-26-19)25(22(31)29(23(33)34-25)14-16-8-7-13-32-16)24(27)17-9-3-4-11-20(17)28(2)21(24)30/h3-13,18H,14-15H2,1-2H3
InChIKeyBTTANWUSMTYSJK-UHFFFAOYSA-N
XLogP3.37
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 666049?
The IUPAC name of CID 666049 (CID 666049) is not available.
What is the SMILES notation for CID 666049?
The canonical SMILES for CID 666049 is CN1C(=O)C2(c3ccccc31)N(C)CC(c1ccccn1)C21SC(=S)N(Cc2ccco2)C1=O.
What is the InChIKey of CID 666049?
The InChIKey is BTTANWUSMTYSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-27-15-18(19-10-5-6-12-26-19)25(22(31)29(23(33)34-25)14-16-8-7-13-32-16)24(27)17-9-3-4-11-20(17)28(2)21(24)30/h3-13,18H,14-15H2,1-2H3.
What are the key properties of CID 666049?
CID 666049 has a molecular weight of 490.61 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 666049 is sourced from PubChem (CID 666049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).